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  The 3F library : fluorinated Fsp3-rich fragments for expeditious 19F-NMR-based screening

Troelsen, N., Shanina, E., Gonzalez-Romero, D., Danková, D., Jensen, I., Sniady, K., et al. (2020). The 3F library: fluorinated Fsp3-rich fragments for expeditious 19F-NMR-based screening. Angewandte Chemie, International Edition, 59(6), 2204-2210. doi:10.1002/anie.201913125.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-3B56-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-E4FA-0
Genre: Journal Article

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 Creators:
Troelsen, Nikolaj, Author
Shanina, Elena1, Author              
Gonzalez-Romero, Diego, Author
Danková, Daniela, Author
Jensen, Ida, Author
Sniady, Katarzyna, Author
Nami, Faranak, Author
Zhang, Heng-Xi1, Author              
Rademacher, Christoph1, Author              
Cuenda, Ana, Author
Gotfredsen, Charlotte, Author
Clausen, Mads Hartvig, Author
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1Christoph Rademacher, Biomolekulare Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863300              

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Free keywords: fluorine; fragment-based drug discovery; molecular diversity; NMR spectroscopy; synthesis design
 Abstract: Fragment-based drug discovery is a popular method in academia and the pharmaceutical industry for the discovery of early lead candidates. Despite its wide-spread use, the approach still suffers from laborious screening workflows and a limited diversity in the fragments applied. Here we present the design, synthesis, and biological evaluation of the first fragment library specifically tailored to tackle both these challenges. The 3F library of 115 fluorinated, Fsp3-rich fragments is shape diverse and natural product-like with desirable physicochemical properties. The library is perfectly suited for rapid and efficient screening by NMR spectroscopy in a two-stage workflow of 19F- followed by 1H-NMR methods. Hits against four diverse protein targets are widely distributed among the fragment scaffolds in the 3F library and a 67% validation rate was achieved using secondary assays. This is the first synthetic fragment library tailor-made for 19F-NMR screening and our results underline that the approach should find broad application in the FBDD community.

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Language(s): eng - English
 Dates: 2019-11-142020
 Publication Status: Published in print
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Title: Angewandte Chemie, International Edition
  Abbreviation : Angew. Chem., Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 59 (6) Sequence Number: - Start / End Page: 2204 - 2210 Identifier: ISSN: 1433-7851

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Title: Angewandte Chemie
  Abbreviation : Angew. Chem.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 132 (6) Sequence Number: - Start / End Page: 2224 - 2234 Identifier: ISSN: 0044-8249